3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]

C41H25N5S — CID 164764884

IUPAC3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3nc5ccccc5n3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C41H25N5S/c1-3-13-26(14-4-1)37-43-38(27-15-5-2-6-16-27)45-39(44-37)28-23-24-33-36(25-28)47-40-42-34-21-11-12-22-35(34)46(40)41(33)31-19-9-7-17-29(31)30-18-8-10-20-32(30)41/h1-25H
InChIKeyLJLNSPMSJFRFLU-UHFFFAOYSA-N
MW619.75 g/mol
LogP9.51
Rot. Bonds3

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]

3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene] (PubChem CID 164764884) has the molecular formula C41H25N5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene].

Molecular Properties

Compound Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]
PubChem CID164764884
Molecular FormulaC41H25N5S
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3nc5ccccc5n3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C41H25N5S/c1-3-13-26(14-4-1)37-43-38(27-15-5-2-6-16-27)45-39(44-37)28-23-24-33-36(25-28)47-40-42-34-21-11-12-22-35(34)46(40)41(33)31-19-9-7-17-29(31)30-18-8-10-20-32(30)41/h1-25H
InChIKeyLJLNSPMSJFRFLU-UHFFFAOYSA-N
XLogP9.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-naphthalen-2-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-3'-yl-1,3,5-triazine
CID 166737951
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole
CID 118688255
CID 146184571
CID 146184571
2,4-diphenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 130261102
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
CID 155054905
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-[9,9-bis(2-methylphenyl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 139566173
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]?
The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene] (CID 164764884) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene].
What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]?
The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Sc3nc5ccccc5n3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]?
The InChIKey is LJLNSPMSJFRFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S/c1-3-13-26(14-4-1)37-43-38(27-15-5-2-6-16-27)45-39(44-37)28-23-24-33-36(25-28)47-40-42-34-21-11-12-22-35(34)46(40)41(33)31-19-9-7-17-29(31)30-18-8-10-20-32(30)41/h1-25H.
What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene]?
3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene] has a molecular weight of 619.75 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[2,1-b][1,3]benzothiazine-12,9'-fluorene] is sourced from PubChem (CID 164764884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).